N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 717065
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)ncsc1
• Canonical SMILES: CN(CCCN(C(=O)c1cscn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H34N4OS/c1-26(2)10-5-11-28(24(29)23-17-30-18-25-23)16-19-8-12-27(13-9-19)22-14-20-6-3-4-7-21(20)15-22/h3-4,6-7,17-19,22H,5,8-16H2,1-2H3
• InChIKey: UVRMIFAKBNMURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7202134
• LogD (pH = 7.4): -1.022681
• Log P: 2.9946823
• 摩尔折射率: 125.2672 cm^3
• 极化性: 47.763767 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7